GENERAL INFO

Title: 000054190
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/34924
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 14 H 19 N 1 O 4
Calculation type: Geometry optimization Minimum
Method(s): RPBEPBE
Temperature 298.150 K
Pressure 1.00000 atm

ATOM INFO

Atomic coordinates [Å] (optimized)

MOLECULAR INFO

Charge / Multiplicity: 0 1

Full point group
Full point group C1 NOp 1

JOB |

Energies

Energy Value Units
SCF Done: -899.378867691 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.5572 1.9232 0.7282 2.1306

Quadrupole moment

XX YY ZZ XY XZ YZ
-131.1522 -90.2521 -110.4460 -7.3981 -3.9222 -3.8123

JOB |

Energies

Energy Value Units
SCF Done: -899.378854676 Eh
Zero-point correction 0.310964 Eh
Thermal correction to Energy 0.329702 Eh
Thermal correction to Enthalpy 0.330646 Eh
Thermal correction to Gibbs Free Energy 0.262300 Eh
Sum of electronic and zero-point Energies -899.067890 Eh
Sum of electronic and thermal Energies -899.049153 Eh
Sum of electronic and thermal Enthalpies -899.048209 Eh
Sum of electronic and thermal Free Energies -899.116554 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.5643 1.9406 -0.6741 2.1304

Quadrupole moment

XX YY ZZ XY XZ YZ
-131.1031 -89.9980 -110.3948 7.1929 -4.1834 4.2676

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